Materials Data on CaFe2BiO6 by Materials Project

doi:10.17188/1749509

Title: Materials Data on CaFe2BiO6 by Materials Project

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Abstract

CaFe2BiO6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra and faces with eight equivalent FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.61–2.84 Å. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.76 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, two equivalent Fe+2.50+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two equivalent Fe+2.50+, and two equivalent Bi5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1227229

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; CaFe2BiO6; Bi-Ca-Fe-O

OSTI Identifier:: 1749509

DOI:: https://doi.org/10.17188/1749509

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                    The Materials Project. Materials Data on CaFe2BiO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749509.

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                    The Materials Project. Materials Data on CaFe2BiO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749509

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                    The Materials Project. 2020.  
"Materials Data on CaFe2BiO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749509.  https://www.osti.gov/servlets/purl/1749509. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1749509,

  title        = {Materials Data on CaFe2BiO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaFe2BiO6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra and faces with eight equivalent FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.61–2.84 Å. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.76 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, two equivalent Fe+2.50+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two equivalent Fe+2.50+, and two equivalent Bi5+ atoms.},

  doi          = {10.17188/1749509},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1749509

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